ChemSpider 2D Image | Diisopropyl 5-[(methylsulfonyl)amino]isophthalate | C15H21NO6S

Diisopropyl 5-[(methylsulfonyl)amino]isophthalate

  • Molecular FormulaC15H21NO6S
  • Average mass343.395 Da
  • Monoisotopic mass343.108948 Da
  • ChemSpider ID13048185

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzenedicarboxylic acid, 5-[(methylsulfonyl)amino]-, bis(1-methylethyl) ester [ACD/Index Name]
5-[(Méthylsulfonyl)amino]isophtalate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 5-[(methylsulfonyl)amino]isophthalate [ACD/IUPAC Name]
Diisopropyl-5-[(methylsulfonyl)amino]isophthalat [German] [ACD/IUPAC Name]
5-Methanesulfonylamino-isophthalic acid diisopropyl ester
774191-85-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
diisopropyl 5-(methylsulfonamido)isophthalate
dipropan-2-yl 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylate
methylethyl 3-[(methylethyl)oxycarbonyl]-5-[(methylsulfonyl)amino]benzoate
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 461.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±31.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 59.94
    ACD/KOC (pH 5.5): 643.34
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 13.63
    ACD/KOC (pH 7.4): 146.26
    Polar Surface Area: 107 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 272.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.2
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1619.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9324
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3034
   Biowin6 (MITI Non-Linear Model):   0.0964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1639
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5167 E-12 cm3/molecule-sec
      Half-Life =     0.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.14
      Log Koc:  1.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.791E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.587  days   
  Kb Half-Life at pH 7:       5.793  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.361 (BCF = 22.94)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+006  hours   (3.014E+005 days)
    Half-Life from Model Lake : 7.891E+007  hours   (3.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00155         16.5         1000       
   Water     14.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement